Navigation

HEAS Data Platform · Materials Science Database

Na2Al3H10

Alexandria ALEX

Alex-ID: agm097813640 · Space group: C2/m (#12)

Basic Information

Formula
Na2Al3H10
Alex-ID
agm097813640
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.44
ų
Cell a
4.9364
Å
Cell b
6.7198
Å
Cell c
5.4642
Å
α angle
66.12
°
β angle
80.46
°
γ angle
86.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al3H10
Na
2.00 · 13.3%
Al
3.00 · 20.0%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.1163
eV/atom
Corrected total energy
-48.0168
eV
Raw total energy
-48.0168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
2.3284
Total magnetisation
0.0608
μB

Additional Information

Prototype ID

A2B3C10_155_spg2

Decomposition

AlH3 NaAlH4 Al

Computed at

2025-04-28 14:27:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097813640).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097813640
data_agm097813640
_cell_length_a     4.93641
_cell_length_b     6.71982
_cell_length_c     5.46421
_cell_angle_alpha  66.11538
_cell_angle_beta   80.45554
_cell_angle_gamma  86.05145
_cell_volume       163.44061
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.49959 0.67355 0.66372 1.00000
  Na2 Na 0.50041 0.32645 0.33628 1.00000
  Al1 Al 0.99978 0.24421 0.87737 1.00000
  Al2 Al 0.00022 0.75579 0.12263 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.26483 0.18697 0.07763 1.00000
  H2 H 0.73517 0.81303 0.92237 1.00000
  H3 H 0.73447 0.18652 0.73507 1.00000
  H4 H 0.26553 0.81348 0.26493 1.00000
  H5 H 0.79669 0.41152 0.97696 1.00000
  H6 H 0.20331 0.58848 0.02304 1.00000
  H7 H 0.20322 0.41053 0.61130 1.00000
  H8 H 0.79678 0.58947 0.38870 1.00000
  H9 H 0.26569 0.99934 0.79328 1.00000
  H10 H 0.73431 0.00066 0.20672 1.00000
Get direct link